1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H26ClF3N2O4S — CID 118742666

IUPAC1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCCC2(CCCN2Cc2cccc(Cl)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25ClN2O2S.C2HF3O2/c1-2-23(21,22)20-11-5-9-17(14-20)8-4-10-19(17)13-15-6-3-7-16(18)12-15;3-2(4,5)1(6)7/h3,6-7,12H,2,4-5,8-11,13-14H2,1H3;(H,6,7)
InChIKeyAWAUEFJWRDMJKI-UHFFFAOYSA-N
MW470.94 g/mol
LogP3.75
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118742666) has the molecular formula C19H26ClF3N2O4S and a molecular weight of 470.94 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118742666
Molecular FormulaC19H26ClF3N2O4S
Molecular Weight470.94 g/mol
Exact Mass470.13
IUPAC Name1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCCC2(CCCN2Cc2cccc(Cl)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25ClN2O2S.C2HF3O2/c1-2-23(21,22)20-11-5-9-17(14-20)8-4-10-19(17)13-15-6-3-7-16(18)12-15;3-2(4,5)1(6)7/h3,6-7,12H,2,4-5,8-11,13-14H2,1H3;(H,6,7)
InChIKeyAWAUEFJWRDMJKI-UHFFFAOYSA-N
XLogP3.75
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118742666) is 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCCC2(CCCN2Cc2cccc(Cl)c2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is AWAUEFJWRDMJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2S.C2HF3O2/c1-2-23(21,22)20-11-5-9-17(14-20)8-4-10-19(17)13-15-6-3-7-16(18)12-15;3-2(4,5)1(6)7/h3,6-7,12H,2,4-5,8-11,13-14H2,1H3;(H,6,7).
What are the key properties of 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 470.94 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-9-ethylsulfonyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).